Correlation times for liquid CH2Cl2

Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-06-01 DOI:10.1016/0378-4487(82)80066-6

M.W. Evans, M. Ferrario

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引用次数: 3

Abstract

The overall consistency of experimentally available correlation times for liquid CH₂Cl₂ is tested with the aid of a new computer simulation at 293K lbar, using a 5 × 5 Lennard-Jones atom-atom potential with charges situated at the atomic sites. The various N.M.R. correlation times and the dielectric relaxation time are satisfactorily in line with the computer simulation. The infra-red correlation time reported by van Konynenberg and Steele is consistent with the simulation, but those reported by Rothschild are over 100 too short. The correlation time from depolarised Rayleigh scattering is over 3 times longer than the simulation result, and the neutron-scattering correlation time of Brier and Perry is about 100. shorter. The computer simulation reproduces the far infra-red spectrum of liquid CH₂Cl₂ fairly well and is therefore considered to be reliable.

A coordinated project, such as the EMLG Delta Project is needed to improve the overall consistency of these basic features of liquid phase molecular dynamics, exemplified by liquid CH₂Cl₂.

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液体CH2Cl2的相关时间

利用5 × 5的Lennard-Jones原子-原子势，在293K lbar的温度下测试了液态CH2Cl2的实验相关时间的总体一致性。各种核磁共振相关时间和介电弛豫时间与计算机模拟结果吻合较好。van Konynenberg和Steele报道的红外相关时间与模拟结果一致，但Rothschild报道的相关时间短了100以上。去极化瑞利散射的相关时间比模拟结果长3倍以上，Brier和Perry的中子散射相关时间约为100。短。计算机模拟相当好地再现了液态CH2Cl2的远红外光谱，因此被认为是可靠的。需要一个协调的项目，如EMLG Delta项目，以提高液相分子动力学的这些基本特征的总体一致性，例如液体CH2Cl2。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Advances in Molecular Relaxation and Interaction Processes

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